Fix unit and frechet cell FIRE optimizers not rescaling atom positions after each cell update#199

Merged

janosh merged 9 commits intomainfrom

May 16, 2025

Commits on May 16, 2025

tweak doc strings: replace MdFlavor with string literals
janosh
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fix FIRE relaxation not updating atom positions when cell changes
janosh
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test_optimizers_vs_ase.py tighten energy_diff, avg_displacement, cell_diff now that we get better torch-sim ASE agreement
janosh
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new tests for OsN2 and distorted FCC Al structures with Frechet and Unit Cell FIRE optimizers in test_optimizers_vs_ase.py
janosh
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loosen tolerance of 1 test failing in CI
janosh
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make ASE comparison tests in test_optimizers_vs_ase.py more stringent by comparing ASE and torch-sim EFS + cell at multiple checkpoints during each relaxation
janosh
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loosen tolerance on 2 tests failing in CI
janosh
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move osn2_sim_state and
janosh
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reorder fixtures in conftest.py to collocate SimState and ASE Atoms fixtures
janosh
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